REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vxs_1_B DATA FIRST_RESID 36 DATA SEQUENCE NPKRSSDYYN RSTSPWNLHR NEDXXRYPSV IWEAKcRHLG cINADGNVDY DATA SEQUENCE HMNSVPIQQE ILVLXXXXXX XXXXXRLEKI LVSVGcTcVT PIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 36 N HA 0.000 nan 4.740 nan 0.000 0.220 36 N C 0.000 175.110 175.510 -0.667 0.000 1.280 36 N CA 0.000 52.464 53.050 -0.976 0.000 0.885 36 N CB 0.000 37.873 38.487 -1.024 0.000 1.341 37 P HA -0.122 nan 4.420 nan 0.000 0.221 37 P C 0.774 177.893 177.300 -0.302 0.000 1.145 37 P CA 0.959 63.866 63.100 -0.322 0.000 0.795 37 P CB 0.437 32.026 31.700 -0.186 0.000 0.775 38 K N -0.315 119.795 120.400 -0.484 0.000 2.360 38 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 38 K C 2.034 178.528 176.600 -0.178 0.000 1.046 38 K CA 0.987 57.018 56.287 -0.427 0.000 0.940 38 K CB -0.112 32.050 32.500 -0.563 0.000 0.748 38 K HN 0.134 nan 8.250 nan 0.000 0.465 39 R N -0.906 119.472 120.500 -0.204 0.000 2.254 39 R HA 0.099 4.439 4.340 -0.000 0.000 0.193 39 R C 1.880 178.117 176.300 -0.105 0.000 0.929 39 R CA 0.350 56.370 56.100 -0.134 0.000 1.038 39 R CB 0.574 30.787 30.300 -0.145 0.000 1.009 39 R HN -0.018 nan 8.270 nan 0.000 0.512 40 S N -0.893 114.740 115.700 -0.111 0.000 2.458 40 S HA 0.102 4.572 4.470 -0.000 0.000 0.223 40 S C 0.582 175.116 174.600 -0.110 0.000 1.019 40 S CA 0.075 58.220 58.200 -0.091 0.000 0.937 40 S CB 0.593 63.749 63.200 -0.074 0.000 0.788 40 S HN 0.095 nan 8.310 nan 0.000 0.511 41 S N 1.522 117.159 115.700 -0.104 0.000 2.546 41 S HA 0.380 4.850 4.470 -0.000 0.000 0.272 41 S C -1.599 172.970 174.600 -0.051 0.000 1.140 41 S CA -0.716 57.383 58.200 -0.168 0.000 0.920 41 S CB 1.502 64.609 63.200 -0.156 0.000 1.083 41 S HN 0.245 nan 8.310 nan 0.000 0.476 42 D N 2.795 123.066 120.400 -0.215 0.000 2.462 42 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 42 D C 0.539 176.628 176.300 -0.351 0.000 1.173 42 D CA -0.125 53.736 54.000 -0.233 0.000 0.831 42 D CB -0.361 40.285 40.800 -0.255 0.000 1.001 42 D HN 0.489 nan 8.370 nan 0.000 0.499 43 Y N 1.010 121.223 120.300 -0.145 0.000 2.207 43 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 43 Y C 1.961 177.506 175.900 -0.592 0.000 1.156 43 Y CA 0.859 58.839 58.100 -0.201 0.000 1.182 43 Y CB -1.422 37.072 38.460 0.057 0.000 0.979 43 Y HN 0.263 nan 8.280 nan 0.000 0.521 44 Y N -1.181 118.637 120.300 -0.802 0.000 2.556 44 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 44 Y C 1.822 177.189 175.900 -0.889 0.000 1.149 44 Y CA 1.222 58.252 58.100 -1.782 0.000 1.329 44 Y CB -0.903 36.628 38.460 -1.549 0.000 0.975 44 Y HN 0.114 nan 8.280 nan 0.000 0.561 45 N N 0.276 118.297 118.700 -1.132 0.000 2.463 45 N HA 0.073 4.813 4.740 -0.000 0.000 0.183 45 N C 1.195 176.469 175.510 -0.394 0.000 1.064 45 N CA 0.168 52.749 53.050 -0.782 0.000 0.879 45 N CB 0.248 38.170 38.487 -0.941 0.000 1.148 45 N HN 0.396 nan 8.380 nan 0.000 0.451 46 R N 0.224 120.540 120.500 -0.305 0.000 2.362 46 R HA 0.199 4.539 4.340 -0.000 0.000 0.227 46 R C 0.604 176.852 176.300 -0.088 0.000 0.905 46 R CA -0.147 55.867 56.100 -0.143 0.000 1.067 46 R CB 0.579 30.840 30.300 -0.065 0.000 1.078 46 R HN -0.077 nan 8.270 nan 0.000 0.516 47 S N 0.294 115.931 115.700 -0.105 0.000 2.585 47 S HA -0.018 4.452 4.470 -0.000 0.000 0.273 47 S C 1.542 176.145 174.600 0.005 0.000 1.339 47 S CA -0.142 58.047 58.200 -0.017 0.000 1.028 47 S CB 1.143 64.398 63.200 0.091 0.000 0.906 47 S HN 0.381 nan 8.310 nan 0.000 0.528 48 T N 0.257 114.824 114.554 0.022 0.000 3.035 48 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 48 T C 0.822 175.559 174.700 0.062 0.000 1.109 48 T CA 0.723 62.833 62.100 0.017 0.000 1.119 48 T CB -0.450 68.417 68.868 -0.001 0.000 0.900 48 T HN 0.629 nan 8.240 nan 0.000 0.503 49 S N 1.850 117.626 115.700 0.126 0.000 2.257 49 S HA 0.444 4.914 4.470 -0.000 0.000 0.191 49 S C -2.779 172.017 174.600 0.326 0.000 1.386 49 S CA -1.509 56.812 58.200 0.202 0.000 1.233 49 S CB 0.502 63.811 63.200 0.182 0.000 1.138 49 S HN 0.277 nan 8.310 nan 0.000 0.483 50 P HA 0.305 nan 4.420 nan 0.000 0.270 50 P C -0.540 176.925 177.300 0.275 0.000 1.223 50 P CA -0.195 62.970 63.100 0.108 0.000 0.785 50 P CB 0.346 32.053 31.700 0.012 0.000 0.923 51 W N 0.468 121.839 121.300 0.118 0.000 3.032 51 W HA 0.580 5.240 4.660 -0.000 0.000 0.341 51 W C -1.124 175.460 176.519 0.109 0.000 1.202 51 W CA -0.728 56.671 57.345 0.091 0.000 1.132 51 W CB 0.363 29.872 29.460 0.081 0.000 1.465 51 W HN 0.069 nan 8.180 nan 0.000 0.576 52 N N 0.699 119.548 118.700 0.248 0.000 2.432 52 N HA 0.667 5.407 4.740 -0.000 0.000 0.292 52 N C -1.482 174.010 175.510 -0.030 0.000 1.193 52 N CA -0.747 52.319 53.050 0.026 0.000 0.878 52 N CB 1.715 40.167 38.487 -0.059 0.000 1.252 52 N HN 0.495 nan 8.380 nan 0.000 0.520 53 L N 1.050 122.126 121.223 -0.245 0.000 2.362 53 L HA 0.421 4.761 4.340 -0.000 0.000 0.275 53 L C -0.875 175.839 176.870 -0.260 0.000 0.998 53 L CA -0.572 54.195 54.840 -0.121 0.000 0.820 53 L CB 1.288 43.349 42.059 0.002 0.000 1.270 53 L HN 0.488 nan 8.230 nan 0.000 0.415 54 H N 1.838 121.031 119.070 0.206 0.000 2.589 54 H HA 0.467 5.023 4.556 -0.000 0.000 0.351 54 H C -0.763 174.541 175.328 -0.040 0.000 1.074 54 H CA -0.991 55.109 56.048 0.086 0.000 1.203 54 H CB 1.495 31.280 29.762 0.038 0.000 1.558 54 H HN 0.465 nan 8.280 nan 0.000 0.522 55 R N 2.279 122.671 120.500 -0.179 0.000 2.500 55 R HA 0.415 4.755 4.340 -0.000 0.000 0.275 55 R C -0.699 175.402 176.300 -0.331 0.000 1.051 55 R CA -0.858 54.870 56.100 -0.620 0.000 1.088 55 R CB 0.779 30.366 30.300 -1.189 0.000 1.063 55 R HN 0.461 nan 8.270 nan 0.000 0.511 56 N N 0.939 119.433 118.700 -0.343 0.000 2.410 56 N HA 0.156 4.896 4.740 -0.000 0.000 0.287 56 N C -1.336 174.045 175.510 -0.214 0.000 1.044 56 N CA -0.366 52.560 53.050 -0.206 0.000 0.881 56 N CB 2.191 40.601 38.487 -0.128 0.000 1.405 56 N HN 0.606 nan 8.380 nan 0.000 0.490 57 E N 1.178 121.277 120.200 -0.169 0.000 2.232 57 E HA 0.427 4.777 4.350 -0.000 0.000 0.264 57 E C -1.049 175.493 176.600 -0.096 0.000 0.973 57 E CA -0.573 55.740 56.400 -0.146 0.000 0.849 57 E CB 1.658 31.276 29.700 -0.136 0.000 1.198 57 E HN 0.484 nan 8.360 nan 0.000 0.407 62 Y N 1.839 122.136 120.300 -0.004 0.000 2.350 62 Y HA 0.581 5.131 4.550 -0.000 0.000 0.338 62 Y C -2.383 173.519 175.900 0.005 0.000 0.961 62 Y CA -2.203 55.898 58.100 0.001 0.000 1.100 62 Y CB 2.385 40.846 38.460 0.003 0.000 1.179 62 Y HN 0.562 nan 8.280 nan 0.000 0.454 63 P HA 0.054 nan 4.420 nan 0.000 0.280 63 P C 0.364 177.511 177.300 -0.256 0.000 1.244 63 P CA 0.089 62.874 63.100 -0.525 0.000 0.784 63 P CB 1.726 33.202 31.700 -0.373 0.000 0.913 64 S N 2.563 118.109 115.700 -0.257 0.000 2.380 64 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 64 S C 0.997 175.507 174.600 -0.151 0.000 1.043 64 S CA 0.916 59.030 58.200 -0.143 0.000 1.038 64 S CB -0.804 62.327 63.200 -0.115 0.000 0.872 64 S HN 0.400 nan 8.310 nan 0.000 0.456 65 V N 1.928 121.736 119.914 -0.176 0.000 2.328 65 V HA 0.572 4.692 4.120 -0.000 0.000 0.278 65 V C -0.917 175.056 176.094 -0.201 0.000 1.021 65 V CA -0.974 61.194 62.300 -0.220 0.000 0.838 65 V CB 0.823 32.515 31.823 -0.219 0.000 0.999 65 V HN 0.462 nan 8.190 nan 0.000 0.447 66 I N 6.398 126.821 120.570 -0.245 0.000 2.433 66 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 66 I C -1.076 174.907 176.117 -0.223 0.000 1.001 66 I CA -0.520 60.703 61.300 -0.127 0.000 1.119 66 I CB 1.944 39.909 38.000 -0.058 0.000 1.289 66 I HN 0.584 nan 8.210 nan 0.000 0.438 67 W N 5.451 126.739 121.300 -0.020 0.000 2.332 67 W HA 0.350 5.010 4.660 0.000 0.000 0.306 67 W C 0.338 176.853 176.519 -0.006 0.000 1.149 67 W CA -0.408 56.929 57.345 -0.014 0.000 1.271 67 W CB 0.483 29.927 29.460 -0.027 0.000 1.243 67 W HN 0.270 nan 8.180 nan 0.000 0.459 68 E N 2.133 122.431 120.200 0.164 0.000 2.227 68 E HA 0.486 4.836 4.350 -0.000 0.000 0.282 68 E C -0.260 176.419 176.600 0.131 0.000 1.015 68 E CA -0.425 56.043 56.400 0.113 0.000 0.823 68 E CB 1.760 31.511 29.700 0.086 0.000 1.081 68 E HN 0.468 nan 8.360 nan 0.000 0.396 69 A N 3.814 126.665 122.820 0.052 0.000 2.331 69 A HA 0.361 4.681 4.320 -0.000 0.000 0.283 69 A C 0.011 177.632 177.584 0.063 0.000 1.142 69 A CA -0.313 51.739 52.037 0.025 0.000 0.812 69 A CB 0.448 19.237 19.000 -0.352 0.000 1.074 69 A HN 0.495 nan 8.150 nan 0.000 0.497 70 K N 2.349 122.851 120.400 0.169 0.000 2.426 70 K HA 0.476 4.796 4.320 -0.000 0.000 0.254 70 K C -0.976 175.758 176.600 0.222 0.000 0.936 70 K CA -0.556 55.839 56.287 0.179 0.000 0.801 70 K CB 1.086 33.743 32.500 0.261 0.000 1.139 70 K HN 0.761 nan 8.250 nan 0.000 0.424 71 c N 3.224 121.927 118.600 0.173 0.000 2.665 71 c HA 0.098 4.668 4.570 -0.000 0.000 0.416 71 c C 1.849 176.008 174.090 0.115 0.000 1.305 71 c CA -0.352 56.095 56.329 0.196 0.000 1.903 71 c CB 0.116 42.712 42.510 0.145 0.000 2.704 71 c HN 0.994 nan 8.230 nan 0.000 0.629 72 R N -0.122 120.404 120.500 0.043 0.000 2.127 72 R HA 0.081 4.421 4.340 -0.000 0.000 0.217 72 R C 0.090 176.124 176.300 -0.444 0.000 1.074 72 R CA 1.116 57.072 56.100 -0.240 0.000 0.991 72 R CB 0.024 30.079 30.300 -0.407 0.000 0.895 72 R HN 0.894 nan 8.270 nan 0.000 0.450 73 H N -2.644 116.484 119.070 0.098 0.000 2.946 73 H HA 0.139 4.695 4.556 -0.000 0.000 0.365 73 H C -0.161 175.218 175.328 0.086 0.000 1.197 73 H CA -0.776 55.320 56.048 0.081 0.000 1.131 73 H CB 1.592 31.373 29.762 0.031 0.000 1.849 73 H HN -0.167 nan 8.280 nan 0.000 0.555 74 L N 0.738 122.115 121.223 0.256 0.000 2.044 74 L HA 0.234 4.574 4.340 -0.000 0.000 0.205 74 L C 1.182 178.142 176.870 0.150 0.000 1.075 74 L CA 1.927 56.893 54.840 0.209 0.000 0.747 74 L CB -0.648 41.569 42.059 0.265 0.000 0.903 74 L HN 0.733 nan 8.230 nan 0.000 0.435 75 G N -1.815 107.004 108.800 0.031 0.000 2.553 75 G HA2 0.370 4.330 3.960 -0.000 0.000 0.278 75 G HA3 0.370 4.330 3.960 -0.000 0.000 0.278 75 G C -0.969 173.850 174.900 -0.135 0.000 1.349 75 G CA -0.048 44.905 45.100 -0.245 0.000 1.037 75 G HN 0.391 nan 8.290 nan 0.000 0.508 76 c N -0.666 117.828 118.600 -0.177 0.000 2.667 76 c HA 0.526 5.096 4.570 -0.000 0.000 0.323 76 c C 0.040 174.034 174.090 -0.160 0.000 1.214 76 c CA -0.843 55.428 56.329 -0.097 0.000 1.721 76 c CB 1.152 43.640 42.510 -0.036 0.000 2.275 76 c HN 0.461 nan 8.230 nan 0.000 0.491 77 I N 4.048 124.547 120.570 -0.118 0.000 2.496 77 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 77 I C 0.346 176.414 176.117 -0.082 0.000 1.080 77 I CA 0.553 61.777 61.300 -0.127 0.000 1.404 77 I CB -0.126 37.819 38.000 -0.092 0.000 1.403 77 I HN 0.831 nan 8.210 nan 0.000 0.539 78 N N 5.135 123.788 118.700 -0.079 0.000 2.604 78 N HA 0.373 5.113 4.740 -0.000 0.000 0.297 78 N C 0.774 176.261 175.510 -0.039 0.000 1.266 78 N CA -0.317 52.704 53.050 -0.047 0.000 0.961 78 N CB 0.277 38.744 38.487 -0.033 0.000 1.166 78 N HN 0.495 nan 8.380 nan 0.000 0.601 79 A N -0.814 121.990 122.820 -0.027 0.000 2.032 79 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 79 A C 1.321 178.891 177.584 -0.024 0.000 1.165 79 A CA 1.691 53.713 52.037 -0.024 0.000 0.645 79 A CB -0.772 18.216 19.000 -0.019 0.000 0.807 79 A HN 0.733 nan 8.150 nan 0.000 0.453 80 D N -1.879 118.507 120.400 -0.024 0.000 2.323 80 D HA 0.188 4.827 4.640 -0.000 0.000 0.209 80 D C 1.467 177.749 176.300 -0.030 0.000 0.973 80 D CA 1.223 55.210 54.000 -0.022 0.000 0.874 80 D CB 0.217 41.008 40.800 -0.016 0.000 0.930 80 D HN 0.615 nan 8.370 nan 0.000 0.521 81 G N 0.955 109.730 108.800 -0.041 0.000 2.176 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 81 G C 0.250 175.107 174.900 -0.072 0.000 0.986 81 G CA -0.360 44.709 45.100 -0.052 0.000 0.643 81 G HN 0.169 nan 8.290 nan 0.000 0.522 82 N N 0.075 118.731 118.700 -0.073 0.000 2.493 82 N HA 0.464 5.203 4.740 -0.000 0.000 0.275 82 N C 0.555 175.962 175.510 -0.172 0.000 1.186 82 N CA -0.232 52.761 53.050 -0.095 0.000 0.978 82 N CB 1.509 39.964 38.487 -0.053 0.000 1.184 82 N HN 0.102 nan 8.380 nan 0.000 0.487 83 V N 1.020 120.788 119.914 -0.243 0.000 2.572 83 V HA 0.042 4.162 4.120 -0.000 0.000 0.291 83 V C 0.372 176.193 176.094 -0.454 0.000 1.039 83 V CA 0.096 62.144 62.300 -0.419 0.000 1.055 83 V CB 0.574 32.109 31.823 -0.480 0.000 0.969 83 V HN 0.584 nan 8.190 nan 0.000 0.482 84 D N 3.163 123.264 120.400 -0.498 0.000 2.629 84 D HA 0.313 4.953 4.640 -0.000 0.000 0.250 84 D C -0.430 175.609 176.300 -0.435 0.000 1.126 84 D CA -0.496 53.300 54.000 -0.339 0.000 0.852 84 D CB 1.548 42.291 40.800 -0.095 0.000 1.335 84 D HN 0.455 nan 8.370 nan 0.000 0.518 85 Y N 1.493 121.732 120.300 -0.102 0.000 2.493 85 Y HA 0.153 4.703 4.550 -0.000 0.000 0.275 85 Y C 1.485 177.290 175.900 -0.158 0.000 1.183 85 Y CA -0.056 57.972 58.100 -0.120 0.000 1.258 85 Y CB 0.105 38.485 38.460 -0.133 0.000 1.108 85 Y HN 0.554 nan 8.280 nan 0.000 0.521 86 H N 0.013 119.133 119.070 0.082 0.000 2.546 86 H HA 0.023 4.579 4.556 0.000 0.000 0.277 86 H C 0.880 176.228 175.328 0.033 0.000 1.004 86 H CA 0.809 56.889 56.048 0.053 0.000 1.231 86 H CB 0.152 29.932 29.762 0.029 0.000 1.382 86 H HN 0.184 nan 8.280 nan 0.000 0.580 87 M N -1.298 118.363 119.600 0.103 0.000 2.779 87 M HA 0.379 4.859 4.480 -0.000 0.000 0.277 87 M C -1.620 174.708 176.300 0.045 0.000 1.284 87 M CA -0.765 54.575 55.300 0.066 0.000 0.801 87 M CB 2.207 34.836 32.600 0.049 0.000 1.712 87 M HN -0.149 nan 8.290 nan 0.000 0.453 88 N N -0.123 118.605 118.700 0.048 0.000 2.238 88 N HA 0.485 5.225 4.740 -0.000 0.000 0.302 88 N C -1.365 174.178 175.510 0.056 0.000 1.072 88 N CA -0.594 52.490 53.050 0.058 0.000 0.792 88 N CB 2.479 41.006 38.487 0.067 0.000 1.425 88 N HN 0.574 nan 8.380 nan 0.000 0.478 89 S N 1.149 116.893 115.700 0.074 0.000 2.499 89 S HA 0.336 4.806 4.470 -0.000 0.000 0.275 89 S C -0.011 174.631 174.600 0.070 0.000 1.257 89 S CA -0.673 57.580 58.200 0.088 0.000 1.050 89 S CB 0.512 63.792 63.200 0.133 0.000 0.937 89 S HN 0.368 nan 8.310 nan 0.000 0.490 90 V N 1.473 121.415 119.914 0.047 0.000 2.876 90 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 90 V C -3.038 173.047 176.094 -0.014 0.000 1.085 90 V CA -3.037 59.276 62.300 0.022 0.000 0.945 90 V CB 1.641 33.472 31.823 0.014 0.000 1.017 90 V HN 0.522 nan 8.190 nan 0.000 0.428 91 P HA 0.527 nan 4.420 nan 0.000 0.282 91 P C -0.572 176.669 177.300 -0.099 0.000 1.249 91 P CA -0.356 62.687 63.100 -0.094 0.000 0.806 91 P CB 0.736 32.391 31.700 -0.075 0.000 0.984 92 I N 2.546 123.024 120.570 -0.152 0.000 2.312 92 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 92 I C 0.722 176.778 176.117 -0.102 0.000 1.031 92 I CA -0.344 60.887 61.300 -0.116 0.000 1.293 92 I CB 0.209 38.133 38.000 -0.128 0.000 1.403 92 I HN 0.113 nan 8.210 nan 0.000 0.484 93 Q N 6.202 125.964 119.800 -0.063 0.000 2.303 93 Q HA 0.377 4.717 4.340 -0.000 0.000 0.257 93 Q C -0.720 175.260 176.000 -0.034 0.000 0.941 93 Q CA -0.590 55.185 55.803 -0.046 0.000 0.931 93 Q CB 2.438 31.158 28.738 -0.031 0.000 1.215 93 Q HN 0.502 nan 8.270 nan 0.000 0.437 94 Q N 1.484 121.266 119.800 -0.030 0.000 2.348 94 Q HA 0.316 4.656 4.340 -0.000 0.000 0.271 94 Q C -1.483 174.512 176.000 -0.008 0.000 1.067 94 Q CA -0.514 55.279 55.803 -0.017 0.000 0.839 94 Q CB 1.747 30.476 28.738 -0.016 0.000 1.354 94 Q HN 0.441 nan 8.270 nan 0.000 0.447 95 E N 1.703 121.901 120.200 -0.003 0.000 2.146 95 E HA 0.452 4.802 4.350 -0.000 0.000 0.282 95 E C -1.092 175.513 176.600 0.008 0.000 0.989 95 E CA -0.402 55.999 56.400 0.002 0.000 0.799 95 E CB 0.463 30.164 29.700 0.002 0.000 1.088 95 E HN 0.521 nan 8.360 nan 0.000 0.397 96 I N 1.494 122.071 120.570 0.011 0.000 2.648 96 I HA 0.439 4.609 4.170 -0.000 0.000 0.304 96 I C -0.796 175.334 176.117 0.021 0.000 1.009 96 I CA -1.058 60.253 61.300 0.019 0.000 1.114 96 I CB 1.214 39.229 38.000 0.024 0.000 1.293 96 I HN 0.272 nan 8.210 nan 0.000 0.449 97 L N 5.181 126.420 121.223 0.028 0.000 2.305 97 L HA 0.746 5.086 4.340 -0.000 0.000 0.281 97 L C 0.166 177.063 176.870 0.045 0.000 1.085 97 L CA -0.913 53.946 54.840 0.031 0.000 0.813 97 L CB 0.900 42.977 42.059 0.030 0.000 1.157 97 L HN 0.640 nan 8.230 nan 0.000 0.436 98 V N 1.043 120.983 119.914 0.044 0.000 3.204 98 V HA 0.645 4.765 4.120 -0.000 0.000 0.316 98 V C -0.096 176.038 176.094 0.067 0.000 1.160 98 V CA -0.978 61.360 62.300 0.063 0.000 1.044 98 V CB 1.948 33.797 31.823 0.044 0.000 1.136 98 V HN 0.642 nan 8.190 nan 0.000 0.455 112 L N 2.267 123.496 121.223 0.009 0.000 2.305 112 L HA 0.788 5.128 4.340 -0.000 0.000 0.281 112 L C 0.961 177.839 176.870 0.013 0.000 1.085 112 L CA -0.280 54.568 54.840 0.013 0.000 0.813 112 L CB 1.713 43.778 42.059 0.010 0.000 1.157 112 L HN 1.050 nan 8.230 nan 0.000 0.436 113 E N 3.164 123.374 120.200 0.017 0.000 2.312 113 E HA 0.533 4.883 4.350 -0.000 0.000 0.267 113 E C -1.155 175.453 176.600 0.014 0.000 0.894 113 E CA -0.929 55.479 56.400 0.013 0.000 0.773 113 E CB 1.862 31.569 29.700 0.013 0.000 1.241 113 E HN 0.552 nan 8.360 nan 0.000 0.432 114 K N 1.560 121.966 120.400 0.010 0.000 2.281 114 K HA 0.439 4.759 4.320 -0.000 0.000 0.272 114 K C -0.732 175.872 176.600 0.006 0.000 1.048 114 K CA -0.578 55.714 56.287 0.009 0.000 0.898 114 K CB 0.813 33.317 32.500 0.006 0.000 1.128 114 K HN 0.437 nan 8.250 nan 0.000 0.460 115 I N 3.756 124.330 120.570 0.007 0.000 2.437 115 I HA 0.260 4.430 4.170 -0.000 0.000 0.298 115 I C -0.233 175.885 176.117 0.001 0.000 0.984 115 I CA -1.055 60.247 61.300 0.003 0.000 1.214 115 I CB 1.433 39.434 38.000 0.002 0.000 1.365 115 I HN 0.427 nan 8.210 nan 0.000 0.469 116 L N 7.666 128.888 121.223 -0.002 0.000 2.289 116 L HA 0.579 4.919 4.340 -0.000 0.000 0.285 116 L C -0.422 176.444 176.870 -0.006 0.000 1.049 116 L CA -0.275 54.562 54.840 -0.004 0.000 0.804 116 L CB 1.317 43.372 42.059 -0.006 0.000 1.195 116 L HN 0.369 nan 8.230 nan 0.000 0.428 117 V N 1.147 121.056 119.914 -0.008 0.000 2.789 117 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 117 V C -0.079 175.999 176.094 -0.026 0.000 1.073 117 V CA -0.708 61.586 62.300 -0.009 0.000 0.921 117 V CB 1.555 33.379 31.823 0.002 0.000 1.009 117 V HN 0.718 nan 8.190 nan 0.000 0.426 118 S N 2.493 118.173 115.700 -0.033 0.000 2.455 118 S HA 0.344 4.814 4.470 -0.000 0.000 0.278 118 S C 0.847 175.379 174.600 -0.113 0.000 1.216 118 S CA -0.353 57.800 58.200 -0.078 0.000 1.055 118 S CB 1.219 64.376 63.200 -0.071 0.000 0.939 118 S HN 0.720 nan 8.310 nan 0.000 0.494 119 V N 3.058 122.876 119.914 -0.161 0.000 2.992 119 V HA 0.360 4.480 4.120 -0.000 0.000 0.250 119 V C 1.184 177.062 176.094 -0.361 0.000 1.090 119 V CA 1.023 63.227 62.300 -0.160 0.000 1.101 119 V CB -0.362 31.401 31.823 -0.099 0.000 0.743 119 V HN 0.926 nan 8.190 nan 0.000 0.468 120 G N -1.761 106.656 108.800 -0.638 0.000 2.322 120 G HA2 0.353 4.313 3.960 -0.000 0.000 0.295 120 G HA3 0.353 4.313 3.960 -0.000 0.000 0.295 120 G C -1.684 172.589 174.900 -1.045 0.000 1.369 120 G CA -0.189 44.016 45.100 -1.491 0.000 0.821 120 G HN 0.013 nan 8.290 nan 0.000 0.536 121 c N -0.549 117.369 118.600 -1.136 0.000 2.454 121 c HA 0.968 5.538 4.570 -0.000 0.000 0.336 121 c C 0.801 174.858 174.090 -0.055 0.000 1.189 121 c CA -0.317 55.846 56.329 -0.276 0.000 1.877 121 c CB 1.494 44.043 42.510 0.065 0.000 2.348 121 c HN 0.980 nan 8.230 nan 0.000 0.508 122 T N -0.521 114.027 114.554 -0.010 0.000 2.858 122 T HA 0.594 4.944 4.350 -0.000 0.000 0.285 122 T C -1.315 173.413 174.700 0.045 0.000 1.052 122 T CA -0.319 61.797 62.100 0.027 0.000 1.009 122 T CB 1.358 70.222 68.868 -0.006 0.000 1.241 122 T HN 0.876 nan 8.240 nan 0.000 0.542 123 c N 3.370 121.993 118.600 0.037 0.000 2.364 123 c HA 0.839 5.409 4.570 -0.000 0.000 0.324 123 c C -0.504 173.601 174.090 0.025 0.000 1.234 123 c CA -0.454 55.897 56.329 0.036 0.000 1.417 123 c CB -0.863 41.668 42.510 0.035 0.000 2.101 123 c HN 0.736 nan 8.230 nan 0.000 0.466 124 V N 4.674 124.604 119.914 0.027 0.000 2.630 124 V HA 0.934 5.054 4.120 -0.000 0.000 0.305 124 V C 0.107 176.220 176.094 0.031 0.000 1.046 124 V CA -0.013 62.302 62.300 0.024 0.000 0.934 124 V CB 1.465 33.301 31.823 0.022 0.000 1.003 124 V HN 0.973 nan 8.190 nan 0.000 0.451 125 T N 0.713 115.283 114.554 0.027 0.000 2.950 125 T HA 0.687 5.037 4.350 -0.000 0.000 0.288 125 T C -1.588 173.132 174.700 0.033 0.000 1.035 125 T CA -1.407 60.714 62.100 0.035 0.000 1.028 125 T CB 1.748 70.634 68.868 0.029 0.000 1.109 125 T HN 0.675 nan 8.240 nan 0.000 0.514 126 P HA 0.362 nan 4.420 nan 0.000 0.255 126 P C -0.163 177.151 177.300 0.025 0.000 1.248 126 P CA 0.079 63.199 63.100 0.033 0.000 0.807 126 P CB 0.178 31.904 31.700 0.043 0.000 1.150 127 I N 0.298 120.880 120.570 0.021 0.000 2.362 127 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 127 I C -0.026 176.096 176.117 0.008 0.000 0.994 127 I CA -0.910 60.398 61.300 0.013 0.000 1.158 127 I CB 2.223 40.228 38.000 0.008 0.000 1.315 127 I HN -0.324 nan 8.210 nan 0.000 0.451 128 V N 0.000 119.918 119.914 0.006 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.303 62.300 0.004 0.000 1.235 128 V CB 0.000 31.826 31.823 0.005 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556